(1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea

C16H17N3O3S2 — CID 139233168

IUPAC(1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea
SMILESCOc1ccc(N/C=N\C(=S)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17N3O3S2/c1-12-3-9-15(10-4-12)24(20,21)19-16(23)18-11-17-13-5-7-14(22-2)8-6-13/h3-11H,1-2H3,(H2,17,18,19,23)
InChIKeyFCMNGJJFFJBLHX-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.71
Rot. Bonds5

About (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea

(1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 139233168) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

Compound Name(1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea
PubChem CID139233168
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name(1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea
SMILESCOc1ccc(N/C=N\C(=S)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H17N3O3S2/c1-12-3-9-15(10-4-12)24(20,21)19-16(23)18-11-17-13-5-7-14(22-2)8-6-13/h3-11H,1-2H3,(H2,17,18,19,23)
InChIKeyFCMNGJJFFJBLHX-UHFFFAOYSA-N
XLogP2.71
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]phenyl]-4-methylbenzenesulfonamide
CID 21237396
4-methoxy-N-(1-methoxyethenyl)benzenesulfonamide
CID 117059157
N-[2,2-bis(4-methoxyphenyl)ethenyl]-4-methylbenzenesulfonamide
CID 122398695
(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
[1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42977439
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
1-(4-methoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]phenyl]urea
CID 118386826
N-[3-fluoro-4-(4-methoxyphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169371317
1-[chloro-(4-methylphenyl)-oxo-λ6-sulfanylidene]-3-(4-methoxyphenyl)urea
CID 10830894
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 28553030
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681084

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea?
The IUPAC name of (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea (CID 139233168) is (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea.
What is the SMILES notation for (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea?
The canonical SMILES for (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea is COc1ccc(N/C=N\C(=S)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea?
The InChIKey is FCMNGJJFFJBLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-12-3-9-15(10-4-12)24(20,21)19-16(23)18-11-17-13-5-7-14(22-2)8-6-13/h3-11H,1-2H3,(H2,17,18,19,23).
What are the key properties of (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea?
(1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 363.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4-methoxyanilino)methylidene]-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 139233168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).